4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonane-1,2-diol;bis(2-fluoroprop-2-enoic acid)

C16H13F17O6 — CID 158667997

IUPAC4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonane-1,2-diol;bis(2-fluoroprop-2-enoic acid)
SMILESC=C(F)C(=O)O.C=C(F)C(=O)O.OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H7F15O2.2C3H3FO2/c11-4(12,1-3(27)2-26)6(14,15)8(18,19)7(16,17)5(13,9(20,21)22)10(23,24)25;2*1-2(4)3(5)6/h3,26-27H,1-2H2;2*1H2,(H,5,6)
InChIKeyIDPGMZGHZRGOOF-UHFFFAOYSA-N
MW624.24 g/mol
LogP5.21
Rot. Bonds9

About 4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonane-1,2-diol;bis(2-fluoroprop-2-enoic acid)

4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonane-1,2-diol;bis(2-fluoroprop-2-enoic acid) (PubChem CID 158667997) has the molecular formula C16H13F17O6 and a molecular weight of 624.24 g/mol. Its IUPAC name is 4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonane-1,2-diol;bis(2-fluoroprop-2-enoic acid).

Molecular Properties

Compound Name4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonane-1,2-diol;bis(2-fluoroprop-2-enoic acid)
PubChem CID158667997
Molecular FormulaC16H13F17O6
Molecular Weight624.24 g/mol
Exact Mass624.04
IUPAC Name4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonane-1,2-diol;bis(2-fluoroprop-2-enoic acid)
SMILESC=C(F)C(=O)O.C=C(F)C(=O)O.OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C10H7F15O2.2C3H3FO2/c11-4(12,1-3(27)2-26)6(14,15)8(18,19)7(16,17)5(13,9(20,21)22)10(23,24)25;2*1-2(4)3(5)6/h3,26-27H,1-2H2;2*1H2,(H,5,6)
InChIKeyIDPGMZGHZRGOOF-UHFFFAOYSA-N
XLogP5.21
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.24
LogP ≤ 55.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonane-1,2-diol;bis(2-fluoroprop-2-enoic acid) with MolForge

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Related Compounds

bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,7,7,7-octafluoro-6-(trifluoromethyl)heptane-1,2-diol
CID 159495499
bis(2-fluoroprop-2-enoic acid);4,4,5,5,6,6,7,7,8,8,8-undecafluorooctane-1,2-diol
CID 158981525
2-methylprop-2-enoic acid;4,4,5,5,6,6,7,7,7-nonafluoroheptane-1,2-diol
CID 87169418
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-fluoroprop-2-enoate
CID 87905801
bis(2-fluoroprop-2-enoic acid);5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluorododecane-1,2-diol
CID 157071192
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoroundecane-1,2-diol;methane
CID 159263561
6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-4-hydroxy-2-methylidene-10-(trifluoromethyl)undecanoic acid;5,5,6,6,7,8,8,8-octafluoro-4-hydroxy-4-methyl-2-methylidene-7-(trifluoromethyl)octanoic acid
CID 159267325
[4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-2-hydroxy-8-(trifluoromethyl)nonyl] 2-methylprop-2-enoate
CID 2776226
5,5,6,6,7,7,8,8,9,9,10,10,11,12,12,12-hexadecafluoro-11-(trifluoromethyl)dodecane-1,2-diol
CID 139903405
6,6,7,7,8,8,9,9,10,11,11,11-dodecafluoro-4-hydroxy-10-methyl-2-methylideneundecanoic acid
CID 175200774
4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,14,14,14-tricosafluoro-2-methylidenetetradecanoic acid
CID 18365732
2-methylprop-2-enoic acid;[4,4,5,5,6,7,7,7-octafluoro-2-hydroxy-6-(trifluoromethyl)heptyl] prop-2-enoate
CID 162063074

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonane-1,2-diol;bis(2-fluoroprop-2-enoic acid)?
The IUPAC name of 4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonane-1,2-diol;bis(2-fluoroprop-2-enoic acid) (CID 158667997) is 4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonane-1,2-diol;bis(2-fluoroprop-2-enoic acid).
What is the SMILES notation for 4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonane-1,2-diol;bis(2-fluoroprop-2-enoic acid)?
The canonical SMILES for 4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonane-1,2-diol;bis(2-fluoroprop-2-enoic acid) is C=C(F)C(=O)O.C=C(F)C(=O)O.OCC(O)CC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonane-1,2-diol;bis(2-fluoroprop-2-enoic acid)?
The InChIKey is IDPGMZGHZRGOOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7F15O2.2C3H3FO2/c11-4(12,1-3(27)2-26)6(14,15)8(18,19)7(16,17)5(13,9(20,21)22)10(23,24)25;2*1-2(4)3(5)6/h3,26-27H,1-2H2;2*1H2,(H,5,6).
What are the key properties of 4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonane-1,2-diol;bis(2-fluoroprop-2-enoic acid)?
4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonane-1,2-diol;bis(2-fluoroprop-2-enoic acid) has a molecular weight of 624.24 g/mol, XLogP of 5.21, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,5,5,6,6,7,7,8,9,9,9-dodecafluoro-8-(trifluoromethyl)nonane-1,2-diol;bis(2-fluoroprop-2-enoic acid) is sourced from PubChem (CID 158667997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).